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Running
Running
| 8078 | |
| -OEChem-10072506073D | |
| 18 18 0 0 0 0 0 0 0999 V2000 | |
| -0.0435 -1.4573 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2404 -0.7663 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2838 -0.6910 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2838 0.6911 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2404 0.7662 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0435 1.4573 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0460 -1.5425 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0739 -2.4771 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3129 -0.8111 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1083 -1.3026 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1821 -1.1746 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3588 -0.7314 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1821 1.1746 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3590 0.7315 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3129 0.8110 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1083 1.3025 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0459 1.5425 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0738 2.4771 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 0 0 0 | |
| 1 3 1 0 0 0 0 | |
| 1 7 1 0 0 0 0 | |
| 1 8 1 0 0 0 0 | |
| 2 4 1 0 0 0 0 | |
| 2 9 1 0 0 0 0 | |
| 2 10 1 0 0 0 0 | |
| 3 5 1 0 0 0 0 | |
| 3 11 1 0 0 0 0 | |
| 3 12 1 0 0 0 0 | |
| 4 6 1 0 0 0 0 | |
| 4 13 1 0 0 0 0 | |
| 4 14 1 0 0 0 0 | |
| 5 6 1 0 0 0 0 | |
| 5 15 1 0 0 0 0 | |
| 5 16 1 0 0 0 0 | |
| 6 17 1 0 0 0 0 | |
| 6 18 1 0 0 0 0 | |
| M END | |
| > <PUBCHEM_COMPOUND_CID> | |
| 8078 | |
| > <PUBCHEM_CONFORMER_RMSD> | |
| 0.4 | |
| > <PUBCHEM_CONFORMER_DIVERSEORDER> | |
| 1 | |
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> | |
| 0 | |
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> | |
| 1.2 | |
| > <PUBCHEM_PHARMACOPHORE_FEATURES> | |
| 1 | |
| 6 1 2 3 4 5 6 rings | |
| > <PUBCHEM_HEAVY_ATOM_COUNT> | |
| 6 | |
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> | |
| 0 | |
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> | |
| 0 | |
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> | |
| 0 | |
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> | |
| 0 | |
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> | |
| 0 | |
| > <PUBCHEM_COMPONENT_COUNT> | |
| 1 | |
| > <PUBCHEM_CACTVS_TAUTO_COUNT> | |
| 1 | |
| > <PUBCHEM_CONFORMER_ID> | |
| 00001F8E00000001 | |
| > <PUBCHEM_MMFF94_ENERGY> | |
| -3.5609 | |
| > <PUBCHEM_FEATURE_SELFOVERLAP> | |
| 5.074 | |
| > <PUBCHEM_SHAPE_FINGERPRINT> | |
| 16714656 1 18049457116586536972 | |
| 20096714 4 17907303508551530834 | |
| 21040471 1 18338796835377353517 | |
| 29004967 10 17753336657820641491 | |
| > <PUBCHEM_SHAPE_MULTIPOLES> | |
| 123.48 | |
| 1.68 | |
| 1.68 | |
| 0.67 | |
| 0 | |
| 0 | |
| 0 | |
| 0 | |
| 0 | |
| 0 | |
| 0 | |
| 0 | |
| 0 | |
| 0 | |
| > <PUBCHEM_SHAPE_SELFOVERLAP> | |
| 230.793 | |
| > <PUBCHEM_SHAPE_VOLUME> | |
| 75.9 | |
| > <PUBCHEM_COORDINATE_TYPE> | |
| 2 | |
| 5 | |
| 10 | |
| $$$$ | |